3-(2-bromophenyl)-4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C15H9N4BrClFS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2-bromophenyl)-4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(2-bromophenyl)-4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H9N4BrClFS |
| Smiles | Fc1cccc(Cl)c1C=NN(C(c(cccc1)c1Br)=NN1)C1=S |
| InChI | InChI=1S/C15H9BrClFN4S/c16-11-5-2-1-4-9(11)14-20-21-15(23)22(14)19-8-10-12(17)6-3-7-13(10)18/h1-8H,(H,21,23) |
| InChIK | VXROHBLAZYIYGE-UHFFFAOYSA-N |
| TotalMolweight | 411.685 |
| Molweight | 411.685 |
| MonoisotopicMass | 409.940382 |
| CLogP | 4.727 |
| CLogS | -6.335 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 262.12 |
| Relative PSA | 0.25191 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 0.48445 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - 3-(2-bromophenyl)-4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-bromophenyl)-4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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